From 529c7bc9d5591db26b0337002cd6c00a8e9087fe Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Wed, 16 Sep 2015 10:31:58 +0200 Subject: [PATCH] Fixed the determination of parameter 'shell.ndim' Parameter 'ndim' of class 'ProjectedShell' was calculated incorrectly, giving the value of 6 for a d-shell. --- python/converters/vasp/python/plotools.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py index 3a3d4cff..44fa053f 100644 --- a/python/converters/vasp/python/plotools.py +++ b/python/converters/vasp/python/plotools.py @@ -278,10 +278,9 @@ class ProjectorShell: self.lm1 = self.lorb**2 self.lm2 = (self.lorb+1)**2 - self.ndim = self.lm2 - self.lm1 if self.tmatrix is None: - self.ndim = self.lm2 - self.lm1 + 1 + self.ndim = self.lm2 - self.lm1 else: # TODO: generalize this to a tmatrix for every ion self.ndim = self.tmatrix.shape[0]